____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 4a.IV.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ glycoaldehyde (H2O)_6 C2H4O2 + 6 x H2O = C2 H16 O8 ------------------------------------------------------------------------------ parent species Planar calculation will be made from I.a and I.b = I.c - I.a ------------------------------------------------------------------------------ O(1) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 936.52791000 552.10031000 490.69897000 eX, eY, eZ = 0.00032000 0.00025000 0.00025000 IX, IY, IZ = 539.63048352 915.37533985 1029.91658796 eIX,eIY,eIZ = 0.00018439 0.00041450 0.00052472 PX, PY, PZ = 702.83072215 327.08586581 212.54461770 Mass = 168.08451560 The isotopic species: X, Y, Z = 916.82520000 546.38567000 489.65011000 eX, eY, eZ = 0.00150000 0.00036000 0.00035000 IX, IY, IZ = 551.22722292 924.94923760 1032.12273127 eIX,eIY,eIZ = 0.00090185 0.00060943 0.00073776 PX, PY, PZ = 702.92237297 329.20035830 222.02686462 Mass change = 2.00424640 Total mass = 170.08876200 M DM/(M+DM) = 1.98062930 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 539.63048352 490.28610445 <-- Ib recalculated isotopicIX,IY = 551.22722292 480.89550835 <-- Ib recalculated a b PLANAR: 2.41981*i+- 0.00017 2.63995 +- 0.00011 +Costain err. 2.41981*i+- 0.00064 2.63995 +- 0.00058 a b c NONPLANAR: 0.21242 +- 0.00086 0.98967 +- 0.00017 2.20834 +- 0.00009 +Costain err. 0.21242 +- 0.00711 0.98967 +- 0.00153 2.20834 +- 0.00068 R= 2.42927 +- 0.00108 DIX,DIY,DIZ = 11.59673940 9.57389774 2.20614331 DPX,DPY,DPZ = 0.09165082 2.11449248 9.48224692 IXY,IXZ,IYZ = -375.74485634 -490.28610445 -114.54124811 ------------------------------------------------------------------------------ O(2) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 936.52791000 552.10031000 490.69897000 eX, eY, eZ = 0.00032000 0.00025000 0.00025000 IX, IY, IZ = 539.63048352 915.37533985 1029.91658796 eIX,eIY,eIZ = 0.00018439 0.00041450 0.00052472 PX, PY, PZ = 702.83072215 327.08586581 212.54461770 Mass = 168.08451560 The isotopic species: X, Y, Z = 933.34130000 542.25536000 482.92907000 eX, eY, eZ = 0.00770000 0.00065000 0.00081000 IX, IY, IZ = 541.47288768 931.99449223 1046.48703152 eIX,eIY,eIZ = 0.00446711 0.00111718 0.00175524 PX, PY, PZ = 718.50431804 327.98271349 213.49017419 Mass change = 2.00424640 Total mass = 170.08876200 M DM/(M+DM) = 1.98062930 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 539.63048352 490.28610445 <-- Ib recalculated isotopicIX,IY = 541.47288768 505.01414384 <-- Ib recalculated a b PLANAR: 2.77735 +- 0.00047 0.80782 +- 0.00098 +Costain err. 2.77735 +- 0.00072 0.80782 +- 0.00210 a b c NONPLANAR: 2.80701 +- 0.00022 0.68396 +- 0.00095 0.70464 +- 0.00093 +Costain err. 2.80701 +- 0.00058 0.68396 +- 0.00239 0.70464 +- 0.00232 R= 2.97383 +- 0.00095 DIX,DIY,DIZ = 1.84240416 16.61915237 16.57044356 DPX,DPY,DPZ = 15.67359588 0.89684767 0.94555649 IXY,IXZ,IYZ = -375.74485634 -490.28610445 -114.54124811 ------------------------------------------------------------------------------ O(3) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 936.52791000 552.10031000 490.69897000 eX, eY, eZ = 0.00032000 0.00025000 0.00025000 IX, IY, IZ = 539.63048352 915.37533985 1029.91658796 eIX,eIY,eIZ = 0.00018439 0.00041450 0.00052472 PX, PY, PZ = 702.83072215 327.08586581 212.54461770 Mass = 168.08451560 The isotopic species: X, Y, Z = 918.19090000 551.53102000 485.22025000 eX, eY, eZ = 0.00700000 0.00032000 0.00043000 IX, IY, IZ = 550.40733784 916.32018975 1041.54558451 eIX,eIY,eIZ = 0.00419613 0.00053165 0.00092301 PX, PY, PZ = 703.72921821 337.81636630 212.59097154 Mass change = 2.00424640 Total mass = 170.08876200 M DM/(M+DM) = 1.98062930 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 539.63048352 490.28610445 <-- Ib recalculated isotopicIX,IY = 550.40733784 491.13824666 <-- Ib recalculated a b PLANAR: 0.72402 +- 0.00184 2.31239 +- 0.00046 +Costain err. 0.72402 +- 0.00277 2.31239 +- 0.00080 a b c NONPLANAR: 0.66381 +- 0.00081 2.32991 +- 0.00024 0.16013 +- 0.00379 +Costain err. 0.66381 +- 0.00240 2.32991 +- 0.00069 0.16013 +- 0.01010 R= 2.42791 +- 0.00114 DIX,DIY,DIZ = 10.77685433 0.94484990 11.62899654 DPX,DPY,DPZ = 0.89849606 10.73050049 0.04635384 IXY,IXZ,IYZ = -375.74485634 -490.28610445 -114.54124811 ------------------------------------------------------------------------------ O(4) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 936.52791000 552.10031000 490.69897000 eX, eY, eZ = 0.00032000 0.00025000 0.00025000 IX, IY, IZ = 539.63048352 915.37533985 1029.91658796 eIX,eIY,eIZ = 0.00018439 0.00041450 0.00052472 PX, PY, PZ = 702.83072215 327.08586581 212.54461770 Mass = 168.08451560 The isotopic species: X, Y, Z = 919.58980000 546.49799000 486.80774000 eX, eY, eZ = 0.00490000 0.00035000 0.00046000 IX, IY, IZ = 549.57004623 924.75913571 1038.14908304 eIX,eIY,eIZ = 0.00292836 0.00059225 0.00098098 PX, PY, PZ = 706.66908626 331.47999678 218.09004945 Mass change = 2.00424640 Total mass = 170.08876200 M DM/(M+DM) = 1.98062930 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 539.63048352 490.28610445 <-- Ib recalculated isotopicIX,IY = 549.57004623 488.57903681 <-- Ib recalculated a b PLANAR: 1.01759*i+- 0.00094 2.27860 +- 0.00034 +Costain err. 1.01759*i+- 0.00175 2.27860 +- 0.00074 a b c NONPLANAR: 1.37609 +- 0.00029 1.46038 +- 0.00027 1.71173 +- 0.00025 +Costain err. 1.37609 +- 0.00113 1.46038 +- 0.00106 1.71173 +- 0.00091 R= 2.63749 +- 0.00102 DIX,DIY,DIZ = 9.93956271 9.38379586 8.23249508 DPX,DPY,DPZ = 3.83836411 4.39413097 5.54543175 IXY,IXZ,IYZ = -375.74485634 -490.28610445 -114.54124811 ------------------------------------------------------------------------------ O(5) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 936.52791000 552.10031000 490.69897000 eX, eY, eZ = 0.00032000 0.00025000 0.00025000 IX, IY, IZ = 539.63048352 915.37533985 1029.91658796 eIX,eIY,eIZ = 0.00018439 0.00041450 0.00052472 PX, PY, PZ = 702.83072215 327.08586581 212.54461770 Mass = 168.08451560 The isotopic species: X, Y, Z = 925.00901000 549.59683000 488.77259000 eX, eY, eZ = 0.00084000 0.00038000 0.00043000 IX, IY, IZ = 546.35036355 919.54498518 1033.97575731 eIX,eIY,eIZ = 0.00049614 0.00063579 0.00090965 PX, PY, PZ = 703.58518948 330.39056784 215.95979571 Mass change = 2.00424640 Total mass = 170.08876200 M DM/(M+DM) = 1.98062930 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 539.63048352 490.28610445 <-- Ib recalculated isotopicIX,IY = 546.35036355 487.62539377 <-- Ib recalculated a b PLANAR: 1.23544*i+- 0.00027 1.89096 +- 0.00008 +Costain err. 1.23544*i+- 0.00124 1.89096 +- 0.00080 a b c NONPLANAR: 0.61233 +- 0.00028 1.27358 +- 0.00013 1.33295 +- 0.00014 +Costain err. 0.61233 +- 0.00247 1.27358 +- 0.00119 1.33295 +- 0.00113 R= 1.94261 +- 0.00135 DIX,DIY,DIZ = 6.71988003 4.16964533 4.05916935 DPX,DPY,DPZ = 0.75446732 3.30470203 3.41517801 IXY,IXZ,IYZ = -375.74485634 -490.28610445 -114.54124811 ------------------------------------------------------------------------------ O(6) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 936.52791000 552.10031000 490.69897000 eX, eY, eZ = 0.00032000 0.00025000 0.00025000 IX, IY, IZ = 539.63048352 915.37533985 1029.91658796 eIX,eIY,eIZ = 0.00018439 0.00041450 0.00052472 PX, PY, PZ = 702.83072215 327.08586581 212.54461770 Mass = 168.08451560 The isotopic species: X, Y, Z = 924.14620000 541.45301000 478.95867000 eX, eY, eZ = 0.00630000 0.00031000 0.00052000 IX, IY, IZ = 546.86045227 933.37556458 1055.16204331 eIX,eIY,eIZ = 0.00372800 0.00053439 0.00114558 PX, PY, PZ = 720.83857781 334.32346551 212.53698677 Mass change = 2.00424640 Total mass = 170.08876200 M DM/(M+DM) = 1.98062930 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 539.63048352 490.28610445 <-- Ib recalculated isotopicIX,IY = 546.86045227 508.30159104 <-- Ib recalculated a b PLANAR: 3.22933 +- 0.00037 1.52237 +- 0.00040 +Costain err. 3.22933 +- 0.00059 1.52237 +- 0.00107 a b c NONPLANAR: 2.98613 +- 0.00017 1.95693 +- 0.00027 0.06517*i+- 0.00853 +Costain err. 2.98613 +- 0.00053 1.95693 +- 0.00081 0.06517*i+- 0.02455 R= 3.56964 +- 0.00077 DIX,DIY,DIZ = 7.22996876 18.00022472 25.24545535 DPX,DPY,DPZ = 18.00785566 7.23759969 -0.00763093 IXY,IXZ,IYZ = -375.74485634 -490.28610445 -114.54124811 ------------------------------------------------------------------------------